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标题: 求助：算freq时高斯报错NaN,且查看不了结构 [打印本页]

作者
Author: AAL 时间: 2020-8-18 22:27
标题: 求助：算freq时高斯报错NaN,且查看不了结构
本帖最后由 AAL 于 2020-8-19 09:54 编辑

选取优化好的结构然后算freq，但是高斯报错NaN,且输出文件看不了结构，查看输出文件最后是显示算完了的。请问这怎么解决啊？
由于输出文件超过字节上传不了，只有复制部分内容。
输出文件部分如下：
R Inten --       NaN                   NaN                   NaN
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1  57    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN
   2 1    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN
   3 1    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN
   4  57    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN
   5  19    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN
   6  19    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN
   7 7    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN
   8 7    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN
   9 7    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN

206 1    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN
207 1    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN
208 1    NaN NaN NaN    NaN NaN NaN    NaN NaN NaN
Defaulting to unpruned grid for atomic number  57.
Defaulting to unpruned grid for atomic number  57.
Leave Link  703 at Tue Aug 18 20:36:54 2020, MaxMem=  2147483648 cpu:    80437.1
(Enter /opt/soft/g09/l716.exe)
Dipole       = 1.92959612D-02-1.38479119D+00-1.58669832D-01
Polarizability=          NaN          NaN          NaN
                        NaN          NaN          NaN
Full mass-weighted force constant matrix:
Low frequencies ---    NaN    NaN    NaN    NaN    NaN    NaN
Low frequencies ---    NaN    NaN    NaN
Diagonal vibrational polarizability:
            NaN          NaN          NaN
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
                  1                   2                   3
                  A                   A                   A
Frequencies --       NaN                   NaN                   NaN
Red. masses --       NaN                   NaN                   NaN
Frc consts  --       NaN                   NaN                   NaN
IR Inten --       NaN                   NaN                   NaN
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z

78566,2.199439\H,21.079432,13.619019,2.69964\C,23.162068,10.378214,3.9
02009\H,23.769584,10.340794,2.990015\H,23.776469,10.831904,4.686142\H,
22.951375,9.344413,4.201831\C,20.835573,10.524559,2.004171\H,20.688857
,9.44719,2.103943\H,19.879275,10.973146,1.738219\H,21.525296,10.689408
,1.168386\H,17.084833,9.956113,12.183716\H,17.135739,11.952642,13.2177
57\C,19.180267,11.890764,11.603162\H,19.771104,10.98845,11.399909\H,19
.324208,12.560177,10.751117\H,19.573905,12.376073,12.502387\\Version=E
M64L-G09RevD.01\HF=-6552.1531997\RMSD=2.674e-09\RMSF=1.749e-04\Thermal
=0.0028326\Dipole=0.019296,-1.3847912,-0.1586698\DipoleDeriv=-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan
,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan,-nan

0143691,0.00056306,-0.00044633,-0.00002910,-0.00012156,0.00038641,0.00
004046,0.00000152,-0.00006407,-0.00010147,0.00001416,0.00003384,0.0000
6440,0.00005195,-0.00002487\\\@

A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE
BENEFACTOR OF ALL MANKIND OF EVERY AGE.
--  JOSEPH PRIESTLEY, "EXPERIMENTS AND
OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774
Job cpu time:    22 days  9 hours 22 minutes 46.3 seconds.
File lengths (MBytes):  RWF=  80170 Int=    0 D2E=    0 Chk= 245 Scr=    2
Normal termination of Gaussian 09 at Tue Aug 18 20:38:39 2020.

作者
Author: elvisng 时间: 2020-8-18 23:18
改一點點座標, 重新優化一次, 得出來的優化結構應該會跟之前的有一點點差異, 之後重新做 freq。這個應該是 Gaussian 的 bug, 有時候數值上剛好讓它出錯, 原因不明, 結構有一點點改變就能解決

作者
Author: AAL 时间: 2020-8-19 09:19

elvisng 发表于 2020-8-18 23:18
改一點點座標, 重新優化一次, 得出來的優化結構應該會跟之前的有一點點差異, 之後重新做 freq。這個應該是 ...

哦哦，谢谢老师，只是结构挺大的，这个优化好已经用了我挺长时间了。

作者
Author: tiandikuoyuan 时间: 2020-8-19 09:26
是不是你gjf文件结尾空行太多了？

作者
Author: AAL 时间: 2020-8-19 09:37

tiandikuoyuan 发表于 2020-8-19 09:26
是不是你gjf文件结尾空行太多了？

嗯嗯，一般会空得多一些,这个有影响吗?

作者
Author: zjxitcc 时间: 2020-8-19 09:48
本帖最后由 zjxitcc 于 2020-8-19 09:49 编辑

建议把log文件压缩了上传。既然是优化过结构的，关键词直接写
#p freq b3lyp/chkbasis empiricaldispersion=gd3 nosymm guess=read geom=allcheck
即可，底下所有的都没必要写；这样写还能节约计算时间，SCF直接读取进来，不用你从零开始迭代几十圈。当然，这样写的话，%chk=要写结构优化的那个chk文件。

另外，这结构略复杂，还有La，建议检验波函数稳定性，若不稳定，则应该用UDFT。

作者
Author: AAL 时间: 2020-8-19 09:56

zjxitcc 发表于 2020-8-19 09:48
建议把log文件压缩了上传。既然是优化过结构的，关键词直接写
#p freq b3lyp/chkbasis empiricaldispersio ...

老师您好，刚把压缩文件上传了，麻烦您帮我看看，谢谢

作者
Author: zjxitcc 时间: 2020-8-19 10:32

AAL 发表于 2020-8-19 09:56
老师您好，刚把压缩文件上传了，麻烦您帮我看看，谢谢

你的结构优化没有收敛？你看log文件里Maximum Force都没有YES，离收敛还差得有点小远

作者
Author: AAL 时间: 2020-8-19 10:38

zjxitcc 发表于 2020-8-19 10:32
你的结构优化没有收敛？你看log文件里Maximum Force都没有YES，离收敛还差得有点小远

没有完全收敛，但是接近了，就是拿到三个YES的那一步，想尝试算算它的频率

作者
Author: zjxitcc 时间: 2020-8-19 10:56

AAL 发表于 2020-8-19 10:38
没有完全收敛，但是接近了，就是拿到三个YES的那一步，想尝试算算它的频率

先继续优化看看吧，优化完再算freq看看会不会还有这种问题。

作者
Author: AAL 时间: 2020-8-19 11:23

zjxitcc 发表于 2020-8-19 10:56
先继续优化看看吧，优化完再算freq看看会不会还有这种问题。

好的，谢谢老师

作者
Author: elvisng 时间: 2020-8-19 19:04
http://bbs.keinsci.com/thread-4260-1-1.html

反正我那時候就是靠微調結構再重新優化解決的

作者
Author: AAL 时间: 2020-8-19 21:21

elvisng 发表于 2020-8-19 19:04
http://bbs.keinsci.com/thread-4260-1-1.html

反正我那時候就是靠微調結構再重新優化解決的

好的，十分感谢

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